/*
**  File: AquaData.h
*/

#ifndef TYPESh
#include "AquaTypes.h"
#endif

static Aquarec aquarec[] =
/* 
**  Info describing aqua data files of type <Qtyp>:
**
**  1st entry: aqua data type <Qtyp>, defined in AquaTypes.h
**  2nd entry: file selector, (no whitespace allowed - is part of file name)
**  3rd entry: text describing type
**  4th entry: file type <Filtyp>
*/
{
    { undef_data,     "nil",    "undefined data",              no_fil_type }, 
    { dummy_str_data, "dummy",  "dummy structures",            set_type    },
    { orig_str_data,  "orig",   "original structures",         set_type    }, 
    { sel_str_data,   "sel",    "selected atoms",              set_type    }, 
    { pseu_str_data,  "pseudo", "pseudo atoms",                set_type    },
    { explo_str_data, "explo",  "original structures plus pseudo atoms", set_type },

    { assign_data,    "ass",    "assignments",       ass_type }, 
    { noe_compl_data, "comp",   "completeness NOEs", completeness_type }, 
    { atomlib_data,   "",       "atom name map",     atlib_type }, 

    { noe_cnt_data,   "noe",    "info content NOE restraints", rcnt_type   },
    { noe_err_data,   "noe",    "NOE restraint error output",  rvio_type   },
    { noe_inf_data,   "noe",    "info NOE distances",          dinf_type   },
    { noe_infl_data,  "noe",    "info NOE distances (ext.)",   dinf_type   },
    { noe_val_data,   "noe",    "values NOE distances",        dval_type   },
    { noe_vall_data,  "noe",    "values NOE distances (ext.)", dval_type   },
    { noe_rst_data,   "noe",    "NOE distance restraints",     drst_type   },
    { noe_star_data,  "noe",    "NOE restraint report",        star_type   },

    { ss_cnt_data,    "ss",     "info content S-S restraints",       rcnt_type   },
    { ss_err_data,    "ss",     "S-S bridge restraint error output", rvio_type   },
    { ss_inf_data,    "ss",     "info S-S bridge distances",         dinf_type   },
    { ss_infl_data,   "ss",     "info S-S bridge distances (ext.)",  dinf_type   },
    { ss_val_data,    "ss",     "values S-S bridge distances",       dval_type   },
    { ss_vall_data,   "ss",     "values S-S bridge distances (ext.)",dval_type   },
    { ss_rst_data,    "ss",     "S-S bridge distance restraints",    drst_type   },
    { ss_star_data,   "ss",     "S-S restraint report",              star_type   },

    { hb_cnt_data,    "hb",     "info content H-bond restraints",  rcnt_type   },
    { hb_err_data,    "hb",     "H-bond restraint error output",   rvio_type   },
    { hb_inf_data,    "hb",     "info H-bond distances",           dinf_type   },
    { hb_infl_data,   "hb",     "info H-bond distances (ext.)",    dinf_type   },
    { hb_val_data,    "hb",     "values H-bond distances",         dval_type   },
    { hb_vall_data,   "hb",     "values H-bond distances (ext.)",  dval_type   },
    { hb_rst_data,    "hb",     "H-bond distance restraints",      drst_type   },
    { hb_star_data,   "hb",     "H-bond restraint report",         star_type   },

    { dis_cnt_data,   "dis",    "info content distance restraints", rcnt_type   },
    { dis_err_data,   "dis",    "distance restraint error output",  rvio_type   },
    { dis_inf_data,   "dis",    "info distances",                   dinf_type   },
    { dis_infl_data,  "dis",    "info distances (ext.)",            dinf_type   },
    { dis_val_data,   "dis",    "values distances",                 dval_type   },
    { dis_vall_data,  "dis",    "values distances (ext.)",          dval_type   },
    { dis_rst_data,   "dis",    "distance restraints",              drst_type   }, 
    { dis_star_data,  "dis",    "distance restraint report",        star_type   }
};

static Filerec filerec[] =
/* 
**  Info describing files of type <Filtyp>:
**
**  1st entry: file type <Filtyp>, defined in AquaTypes.h
**  2nd entry: type name
**  3rd entry: file name extension (if data are written to a file)
*/
{
    { no_fil_type,        "no name",               ""      }, 
    { dummy_type,         "dummy",                 ""      },
    { set_type,           "Aqua strucset",         ".set"  }, 
    { ass_type,           "Aqua assignments",      ".ass"  }, 
    { completeness_type,  "completeness NOEs",     ".comp" }, 
    { atlib_type,         "Aqua AtomLIB",          ".lib"  }, 
    { rcnt_type,          "Aqua restr contents",   ".rcnt" },
    { rvio_type,          "Aqua restr violations", ".rvio" },
    { dinf_type,          "Aqua distance info",    ".dinf" },
    { dval_type,          "Aqua distance values",  ".dval" },
    { drst_type,          "Aqua dist restraints",  ".drst" }, 
    { star_type,          "NMR-STAR data",         ".str"  }, 
    { pdb_type,           "PDB",                   ""      }, 
    { pdbn_type,          "PDB (prochiral H 2/3)", ""      }, 
    { pdbx_type,          "PDB (XPLOR style)",     ""      }, 
    { pdbm_type,          "PDB (MOLMOL style)",    ""      }, 
    { pdbmr_type,         "PDB mr",                ""      }, 
    { biosym_type,        "Biosym car/arc",        ""      }, 
    { aqua_drfil_type,    "Aqua simple restraint", ""      },
    { dgo_drfil_type,     "old DG restraint",      ""      },
    { diana_drfil_type,   "DIANA restraint",       ""      },
    { xplor_drfil_type,   "XPLOR restraint",       ""      },
    { biosym_drfil_type,  "Biosym restraint",      ""      }, 
    { nmrstar_drfil_type, "NMR-STAR restraint",    ""      }
};

static Contactrec contactrec[] =
{
    { undef_rng,    "undefined"  , "undefined"                   }, 
    { intra_rng,    "intra"      , "intraresidue"                }, 
    { seq_rng,      "sequential" , "sequential"                  }, 
    { medium_rng,   "medium"     , "short range (<5)"            }, 
    { long_rng,     "long"       , "long range (>=5)"            }, 
    { inter_rng,    "inter"      , "unambiguous inter-molecular" }
};

#define size_aquarec ( sizeof(aquarec) / sizeof(Aquarec) )
#define size_filerec ( sizeof(filerec) / sizeof(Filerec) )
#define size_contactrec ( sizeof(contactrec) / sizeof(Contactrec) )
